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Summary Geometry Related PDB entries

TRW

Summary

Name:	TRW3-(2-AMINO-3-HYDROXY-PROPYL)-6-(N'-CYCLOHEXYL-HYDRAZINO)OCTAHYDRO-INDOL-7-OL
Synonyms:	PHENYLHYDRAZINE ADDUCT
Formula:	C17 H18 N4 O2
Formal charge:	0
Formula weight:	310.35 Da
Component type:	L-PEPTIDE LINKING

Chemical Identifiers

Program	Version	Name
ACDLabs	10.04	(2S)-2-amino-3-[7-hydroxy-6-(2-phenylhydrazino)-1H-indol-3-yl]propanal
OpenEye OEToolkits	1.5.0	(2S)-2-amino-3-[7-hydroxy-6-(2-phenylhydrazinyl)-1H-indol-3-yl]propanal

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	O=CC(N)Cc2c1ccc(c(O)c1nc2)NNc3ccccc3
SMILES_CANONICAL	CACTVS	3.341	N[C@@H](Cc1c[nH]c2c(O)c(NNc3ccccc3)ccc12)C=O
SMILES	CACTVS	3.341	N[CH](Cc1c[nH]c2c(O)c(NNc3ccccc3)ccc12)C=O
SMILES_CANONICAL	OpenEye OEToolkits	1.5.0	c1ccc(cc1)NNc2ccc3c(c[nH]c3c2O)C[C@@H](C=O)N
SMILES	OpenEye OEToolkits	1.5.0	c1ccc(cc1)NNc2ccc3c(c[nH]c3c2O)CC(C=O)N
InChI	InChI	1.03	InChI=1S/C17H18N4O2/c18-12(10-22)8-11-9-19-16-14(11)6-7-15(17(16)23)21-20-13-4-2-1-3-5-13/h1-7,9-10,12,19-21,23H,8,18H2/t12-/m0/s1
InChIKey	InChI	1.03	PSUOZWHAKZSNOB-LBPRGKRZSA-N

222415

數據於2024-07-10公開中

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